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BioLiP

PDB CCD ID: 7W3
Number of entries in BioLiP: 2
Chemical formula: C21 H17 F3 N2 O5
InChI: InChI=1S/C21H17F3N2O5/c1-11-17(19(29)20(25)30)18-14(7-4-8-15(18)31-10-16(27)28)26(11)9-12-5-2-3-6-13(12)21(22,23)24/h2-8H,9-10H2,1H3,(H2,25,30)(H,27,28)
InChIKey: AKFUWCKNXCSWDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c2c(n1Cc3ccccc3C(F)(F)F)cccc2OCC(=O)O)C(=O)C(=O)N
CACTVS 3.385Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
Name:2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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